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Nb8AlH4

Alexandria ALEX

Alex-ID: agm097748710 · Space group: P1 (#1)

Basic Information

Formula
Nb8AlH4
Alex-ID
agm097748710
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.92
ų
Cell a
2.8506
Å
Cell b
8.4310
Å
Cell c
8.3373
Å
α angle
60.28
°
β angle
90.31
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8AlH4
Nb
8.00 · 61.5%
Al
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.1469
eV/atom
Corrected total energy
-99.1722
eV
Raw total energy
-99.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_352_spg2

Decomposition

Nb3H2 Nb2Al

Computed at

2025-06-15 13:54:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097748710).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097748710
data_agm097748710
_cell_length_a     2.85059
_cell_length_b     8.43104
_cell_length_c     8.33731
_cell_angle_alpha  60.28071
_cell_angle_beta   90.31489
_cell_angle_gamma  88.53966
_cell_volume       173.92387
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.87837 0.02934 0.30094 1.00000
  Nb2 Nb 0.86899 0.71156 0.97258 1.00000
  Nb3 Nb 0.59845 0.68852 0.64594 1.00000
  Nb4 Nb 0.83897 0.35286 0.65508 1.00000
  Nb5 Nb 0.33570 0.69402 0.31325 1.00000
  Nb6 Nb 0.17096 0.34952 0.31779 1.00000
  Nb7 Nb 0.42591 0.35952 0.97559 1.00000
  Nb8 Nb 0.51365 0.03532 0.64245 1.00000
  Al1 Al 0.25855 0.04225 0.95817 1.00000
  H1 H 0.83229 0.87192 0.18846 1.00000
  H2 H 0.91606 0.45232 0.06602 1.00000
  H3 H 0.84017 0.51092 0.38881 1.00000
  H4 H 0.02194 0.90193 0.57492 1.00000
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